A theoretical DFT study of the mechanism of CC bond hydrogenolysis in alkanes on silica-supported zirconium hydrides

Abstract

A DFT study of CC bond hydrogenolysis in alkanes on silica-supported zirconium monohydrides (Si−O)3ZrH and dihydrides (Si−O)2ZrH2 shows that only the latter are capable of catalysing this process under mild conditions.